benzyl-dodecyl-dimethylazanium chloride

C21H38ClN — CID 8753

IUPACbenzyl-dodecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
InChIKeyJBIROUFYLSSYDX-UHFFFAOYSA-M
MW340.00 g/mol
LogP3.19
Rot. Bonds13

About benzyl-dodecyl-dimethylazanium chloride

benzyl-dodecyl-dimethylazanium chloride (PubChem CID 8753) has the molecular formula C21H38ClN and a molecular weight of 340.00 g/mol. Its IUPAC name is benzyl-dodecyl-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-dodecyl-dimethylazanium chloride
PubChem CID8753
Molecular FormulaC21H38ClN
Molecular Weight340.00 g/mol
Exact Mass339.27
IUPAC Namebenzyl-dodecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
InChIKeyJBIROUFYLSSYDX-UHFFFAOYSA-M
XLogP3.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.00
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-dodecyl-dimethylazanium chloride?
The IUPAC name of benzyl-dodecyl-dimethylazanium chloride (CID 8753) is benzyl-dodecyl-dimethylazanium chloride.
What is the SMILES notation for benzyl-dodecyl-dimethylazanium chloride?
The canonical SMILES for benzyl-dodecyl-dimethylazanium chloride is CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dodecyl-dimethylazanium chloride?
The InChIKey is JBIROUFYLSSYDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-dodecyl-dimethylazanium chloride?
benzyl-dodecyl-dimethylazanium chloride has a molecular weight of 340.00 g/mol, XLogP of 3.19, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-dimethylazanium chloride is sourced from PubChem (CID 8753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).